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Chemical structure of Monobenzyl phthalate-d4

GC72528

Monobenzyl phthalate-d4

Also known as 2,3,4,5-tetradeuterio-6-phenylmethoxycarbonylbenzoic acid

Monobenzyl phthalate-d4 is the deuterium labeled Monobenzyl phthalate

ChemicalCAS478954-83-5MW260.28FormulaC15H8D4O4
CAS number
478954-83-5
Molecular weight
260.28
Formula
C15H8D4O4
Solubility
DMSO : 100 mg/mL (384·20 mM; Need ultrasonic); DMSO : 100 mg/mL (384·20 mM; Need ultrasonic); H2O : ≥ 0·1 mg/mL (0·38 mM)
InChIKey
XIKIUQUXDNHBFR-DOGSKSIHSA-N
Catalogue number
GC72528
Brand
GLPBIO
Computed properties PubChem CID 71750778 · XLogP 3.3 · TPSA 63.6 Ų · H-bond donors 1
XLogP
3.3
TPSA
63.6 Ų
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
19

SMILES [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC2=CC=CC=C2)[2H])[2H]

Computed descriptors from PubChem (CID 71750778), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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